Search found 18 matches
- 14 Sep 2016, 20:46
- Forum: Installing Dalton
- Topic: Legacy Mac Installation Problem
- Replies: 26
- Views: 36517
Re: Legacy Mac Installation Problem
topper:DALTON-Source topper$ ./setup FC=gfortran CC=gcc CXX=g++ cmake -DENABLE_MPI=OFF -DENABLE_SGI_MPT=OFF -DENABLE_OMP=OFF -DENABLE_64BIT_INTEGERS=OFF -DENABLE_GPU=OFF -DENABLE_CUBLAS=OFF -DENABLE_REAL_SP=OFF -DENABLE_STATIC_LINKING=OFF -DENABLE_SCALAPACK=OFF -DCMAKE_BUILD_TYPE=release /Users/top...
- 13 Sep 2016, 22:11
- Forum: Installing Dalton
- Topic: Legacy Mac Installation Problem
- Replies: 26
- Views: 36517
Re: Legacy Mac Installation Problem
To repeat what I said above, could you please try one of the following two options: 1) $> ./setup --fc=/Applications/Xcode.app/Contents/Developer/usr/bin/gfortran --cc=/Applications/Xcode.app/Contents/Developer/usr/bin/gcc --cxx=/Applications/Xcode.app/Contents/Developer/usr/bin/g++ build_4_2 2) $> ...
- 12 Sep 2016, 19:56
- Forum: Installing Dalton
- Topic: Legacy Mac Installation Problem
- Replies: 26
- Views: 36517
Re: Legacy Mac Installation Problem
You seem to be using different fortran (in /usr/local/bin/) and C/C++ compilers (in /Applications/Xcode.app/Contents/Developer/usr/bin/), which *might* be the problem. It would seem that why've you made symlinks for the C/C++ compilers, but not for the fortran one, since you're simply invoking them ...
- 12 Aug 2016, 13:19
- Forum: Running Dalton
- Topic: TD-DFT calculations with TDA
- Replies: 5
- Views: 7883
Re: TD-DFT calculations with TDA
Not my problem 

- 10 Aug 2016, 11:31
- Forum: Running Dalton
- Topic: TD-DFT calculations with TDA
- Replies: 5
- Views: 7883
Re: TD-DFT calculations with TDA
Try to move the .TDA keyword down into the *LINEAR section (where it's meant to go).
- 06 Jul 2016, 22:27
- Forum: Running Dalton
- Topic: TPA with CC3 warnings
- Replies: 4
- Views: 7780
Re: TPA with CC3 warnings
FYI, I've e-mailed Filip.
- 16 May 2016, 14:22
- Forum: Installing Dalton
- Topic: DALTON with OpenACC directive
- Replies: 7
- Views: 12978
Re: DALTON with OpenACC directive
- There are no OpenACC directives in Dalton. - We will release a bunch of GPU-accelerated code in LSDalton in the forthcoming release, but there's nothing in the current release (AFAIR). - Intel doesn't support OpenACC (and they will never do so). - As of yet, only PGI and Cray support OpenACC (CAPS...
- 21 May 2015, 12:39
- Forum: Installing Dalton
- Topic: error installing dalton on centos 7.x, openmpi 1.8.3, intel
- Replies: 6
- Views: 12556
Re: error installing dalton on centos 7.x, openmpi 1.8.3, in
What is the compiler version? How did you compile? Could you add the output from the setup script?
- 29 Apr 2015, 08:13
- Forum: Installing Dalton
- Topic: Dalton 2015 (OpenMPI, MKL, GCC) fails on more than one node
- Replies: 11
- Views: 18306
Re: Dalton 2015 (OpenMPI, MKL, GCC) fails on more than one n
What is your value of DALTON_NUM_MPI_PROCS? To use ctest with mpi, this should be > 1 (export DALTON_NUM_MPI_PROCS=N)
- 11 Nov 2014, 15:58
- Forum: Running Dalton
- Topic: Fortran runtime error in TDDFT excited state energies
- Replies: 14
- Views: 13841
Re: Fortran runtime error in TDDFT excited state energies
Listen, if you're not willing to attach a molecular input, we cannot help you?
Also, what exactly are you interested in calculating? The dalton input you posted above will give you excitation energies, but now you're talking about two-photon absorption?
Cheers,
Janus
Also, what exactly are you interested in calculating? The dalton input you posted above will give you excitation energies, but now you're talking about two-photon absorption?
Cheers,
Janus
- 11 Nov 2014, 14:33
- Forum: Running Dalton
- Topic: Fortran runtime error in TDDFT excited state energies
- Replies: 14
- Views: 13841
Re: Fortran runtime error in TDDFT excited state energies
No, you have not included the molecular input file ;) Since you write that the tddft_tda test case passes successfully (btw, I hope you're aware that you're asking for the Tamm-Dancoff approx. to TDDFT? --- see the documentation), the problem most likely has nothing at all to do with the dalton inpu...
- 05 Nov 2014, 11:33
- Forum: Running Dalton
- Topic: How to include external basis sets?
- Replies: 7
- Views: 7901
- 04 Nov 2014, 15:24
- Forum: Running Dalton
- Topic: How to include external basis sets?
- Replies: 7
- Views: 7901
Re: How to include external basis sets?
If the basis set is present in the PNNL basis set library, the content of this thread might be useful:
http://daltonprogram.org/forum/viewtopic.php?f=18&t=376
http://daltonprogram.org/forum/viewtopic.php?f=18&t=376
- 26 Oct 2014, 07:49
- Forum: General discussions
- Topic: CCSD(T) of embedded cluster, parallel run
- Replies: 4
- Views: 10245
Re: CCSD(T) of embedded cluster, parallel run
You should consider using the CFOUR program ( http://www.cfour.de/ ) instead. In CFOUR, CCSD(T) calculations can be run in parallel using RHF and UHF references. However, this implementation is only parallel, not massively parallel. The CCSD(T) method is not part of the public release of LSDalton ye...
- 16 Jun 2014, 14:32
- Forum: Running Dalton
- Topic: error when running PCM calculations
- Replies: 26
- Views: 24690
Re: error when run two photon absorption calculate
As explained several times in this thread already, you should try using the most recent patch (Dalton 2013.3): http://daltonprogram.org/forum/viewtopic.php?f=17&t=264 From your .out file, it clearly states that this is not the version you're currently using: This is output from DALTON (Release Dalto...
- 26 Apr 2014, 07:28
- Forum: Running Dalton
- Topic: Cubic response by mp2
- Replies: 1
- Views: 3961
Re: Cubic response by mp2
I would not go down that way as the MP2 response function does not have a pole structure that is consistent with the one of the exact linear response function, as pointed out in Ref. [1]. This paper also suggests to use the CC2 model instead if you're after an 'second-order' model. This model - unli...
- 21 Apr 2014, 12:04
- Forum: Installing Dalton
- Topic: Error during Installation of DALTON 2013.2 on fedora
- Replies: 10
- Views: 15441
Re: Error during Installation of DALTON 2013.2 on fedora
Do you have /usr/bin/gcc and /usr/bin/g++? I see that you use /usr/bin/gfortran, so you could try and use these instead of /usr/lib/ccache/gcc and /usr/lib/ccache/g++. Something like:
./setup --fc=/usr/bin/gfortran --cc=/usr/bin/gcc --cxx=/usr/bin/g++ (...)
./setup --fc=/usr/bin/gfortran --cc=/usr/bin/gcc --cxx=/usr/bin/g++ (...)
- 25 Mar 2014, 13:44
- Forum: Running Dalton
- Topic: Error: INQRLR: TOO MANY PROPERTIES SPECIFIED
- Replies: 11
- Views: 16256